UCSF

ZINC36310776

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 25th, 2009 45 No

Popular Name: 4-[[(1R)-2-[[(2R)-3-(1H-indol-3-yl)-2-methyl-2-[[(1R,2R,4R)-1,7,7-trimethylnorbornan-2-yl]oxycarbony 4-[[(1R)-2-[[(2R)-3-(1H-indol-3-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.58 12.76 -52.27 4 10 -1 152 615.751 13 ↓
Lo Low (pH 4.5-6) 4.58 10.78 -11.09 5 10 0 150 616.759 13 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CCKAR-1-E Cholecystokinin A Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 1120 0.19 Binding ≤ 10μM
GASR-1-E Cholecystokinin B Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 9 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 9 0.25 Binding ≤ 1μM
CCKAR_RAT P30551 Cholecystokinin A Receptor, Rat 1120 0.19 Binding ≤ 10μM
GASR_RAT P30553 Cholecystokinin B Receptor, Rat 9 0.25 Binding ≤ 10μM

Analogs ( Draw Identity 99% 90% 80% 70% )